MMsINC Database Search


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MMsINC code: MMs02420566

Type: Neutral
Formula: C₇H₁₄O₄

SMILES:

O1C(C)C(O)C(O)CC1OC

InChI:

InChI=1/C7H14O4/c1-4-7(9)5(8)3-6(10-2)11-4/h4-9H,3H2,1-2H3/t4-,5+,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9733 kcal/mol

Physical Properties
Molecular Weight: 162.185 g/mol	logS: -0.02929	SlogP: -0.5105	Reactive groups: 0

Topological Properties
Globularity: 0.182342	Sterimol/B1: 2.19484	Sterimol/B2: 2.25616	Sterimol/B3: 4.02865
Sterimol/B4: 5.91311	Sterimol/L: 10.5692

Surface and Volume Properties
Accessible surface: 342.814	Positive charged surface: 269.952	Negative charged surface: 72.8623	Volume: 154
Hydrophobic surface: 215.036	Hydrophilic surface: 127.778

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.